N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 772945
• 分子式: C12H13F3N4S
• 平均质量: 302.3186296
• 单一同位素质量: 302.0813021
• SMILES: n1c(sc(c1C)C)CCNc1nc(C(F)(F)F)ncc1
• Canonical SMILES: Cc1sc(nc1C)CCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N4S/c1-7-8(2)20-10(18-7)4-6-16-9-3-5-17-11(19-9)12(13,14)15/h3,5H,4,6H2,1-2H3,(H,16,17,19)
• InChIKey: VALXGEIKBHVPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.639746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.336273
• LogD (pH = 7.4): 3.343639
• Log P: 3.3437338
• 摩尔折射率: 72.3594 cm^3
• 极化性: 25.451889 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.82
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5